MODELING AMINO-ACID SIDE-CHAINS .1. DETERMINATION OF NET ATOMIC CHARGES FROM ABINITIO SELF-CONSISTENT-FIELD MOLECULAR ELECTROSTATIC PROPERTIES

被引：91

作者：

CHIPOT, C

MAIGRET, B

RIVAIL, JL

SCHERAGA, HA

机构：

[1] UNIV NANCY 1,CNRS,URA 510,CHIM THEOR LAB,BP 239,F-54506 VANDOEUVRE NANCY,FRANCE

[2] CORNELL UNIV,BAKER LAB CHEM,ITHACA,NY 14853

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1992年 / 96卷 / 25期

关键词：

D O I：

10.1021/j100204a034

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A comprehensive study of the naturally occurring amino acid side chains is presented. This includes a full ab initio SCF geometry optimization of each structure, using the 6-31G** split-valence basis set, and the derivation of net atomic charges from the molecular electrostatic field and potential. The fitting procedure is analyzed critically, and the grid sensitivity is suppressed by avoiding the effects of electron cloud penetration. Charges obtained from the fits reproduced the SCF dipole moments reliably, with no significant errors. However, in some specific cases, the inclusion of fictitious atom charges appeared to be necessary.

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页码：10276 / 10284

页数：9

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